N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C26H28N6O — CID 50783357

IUPACN-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3ccc4nnc(-c5ccc(C)cc5)n4n3)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-18-3-7-20(8-4-18)17-27-26(33)22-13-15-31(16-14-22)24-12-11-23-28-29-25(32(23)30-24)21-9-5-19(2)6-10-21/h3-12,22H,13-17H2,1-2H3,(H,27,33)
InChIKeyGCPULCFAIRSMQZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.94
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 50783357) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID50783357
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3ccc4nnc(-c5ccc(C)cc5)n4n3)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-18-3-7-20(8-4-18)17-27-26(33)22-13-15-31(16-14-22)24-12-11-23-28-29-25(32(23)30-24)21-9-5-19(2)6-10-21/h3-12,22H,13-17H2,1-2H3,(H,27,33)
InChIKeyGCPULCFAIRSMQZ-UHFFFAOYSA-N
XLogP3.94
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326781
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783072
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783301
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 50783103
N-cycloheptyl-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326780
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343
N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46326722
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783079
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 50783145
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50783184
N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 50783357) is N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(c3ccc4nnc(-c5ccc(C)cc5)n4n3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is GCPULCFAIRSMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-3-7-20(8-4-18)17-27-26(33)22-13-15-31(16-14-22)24-12-11-23-28-29-25(32(23)30-24)21-9-5-19(2)6-10-21/h3-12,22H,13-17H2,1-2H3,(H,27,33).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50783357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).